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IBS-ZINC05563006

 MMsINC code: MMs01956373
Type: Neutral
Formula: C21H21N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCC(CC1)C)-c1ccccc1
InChI:   InChI=1/C21H21N3O2/c1-15-11-13-24(14-12-15)21(25)18-10-6-5-9-17(18)20-22-19(23-26-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=95.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -7.34708  SlogP: 4.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867894  Sterimol/B1: 2.33014  Sterimol/B2: 2.35915  Sterimol/B3: 5.60987
  Sterimol/B4: 9.9246  Sterimol/L: 15.7916 
 
 Surface and Volume Properties
  Accessible surface: 613.695  Positive charged surface: 384.762  Negative charged surface: 228.933  Volume: 340.25
  Hydrophobic surface: 525.824  Hydrophilic surface: 87.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.